Abstract
On Cu(111) surface and in interaction with a single hexa-tert-butylphenylbenzene molecule-gear, the rotation of a graphene nanodisk was studied using the large-scale atomic/molecular massively parallel simulator molecular dynamics simulator. To ensure a transmission of rotation to the molecule-gear, the graphene nanodisk is functionalized on its circumference by tert-butylphenyl chemical groups. The rotational motion can be categorized underdriving, driving and overdriving regimes calculating the locking coefficient of this mechanical machinery as a function of external torque applied to the nanodisk. The rotational friction with the surface of both the phononic and electronic contributions is investigated. For small size graphene nanodisks, the phononic friction is the main contribution. Electronic friction dominates for the larger disks putting constrains on the experimental way of achieving the transfer of rotation from a graphene nanodisk to a single molecule-gear.
Highlights
Progress in the miniaturization of solid states gears down to the nanoscale[1,2,3] is calling for the study of gear trains and of the transfer of rotation from a given gear diameter to the [4]
We found here with molecular dynamic (MD) the friction increases as size becomes larger but it is weakly depending on size for d > 10 nm
Our large-scale MD simulations demonstrate that a solid state nanogear equipped with adapted molecular teeth chemical groups will be able to transfer a rotational motion to a single molecule-gear having the same molecular teeth
Summary
Progress in the miniaturization of solid states gears down to the nanoscale[1,2,3] is calling for the study of gear trains and of the transfer of rotation from a given gear diameter to the (up and down in scale) [4]. The thickness of the graphene nanodisk (hereafter called the master) is exactly compatible with the molecule-gear chemical structure and with its physisorption height on the Cu(111) surface This compatibility is usually difficult to reach experimentally since electron beam nanolithography processes lead to a 5 to 10 nm gear thickness[2, 3]. This is functioning in a restricted range of torque applied to the master required to fight against the surface friction of the master but not to destabilize the molecule-gear chemical structure itself by using a too large torque.
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